| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | ΔΔGexp / kcal M-1 | |ΔΔG-ΔΔGexp| / kcal M-1 | Work distribution | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN96 | MAT-POS-b3e365b9-1 |
|
ALP-POS-477dc5b7-3 |
|
−0.8 ± 0.2 | 3.4 ± 0.2 | 4.2 ± 0.3 |
|
|
||||
| RUN100 | MAT-POS-b3e365b9-1 |
|
ALP-POS-477dc5b7-3 |
|
−0.5 ± 0.2 | 3.4 ± 0.2 | 3.9 ± 0.3 |
|
|
||||
| RUN22 | MAT-POS-b3e365b9-1 |
|
EDJ-MED-e4b030d8-3 |
|
−0.85 ± 0.09 | 3.0 ± 0.2 | 3.8 ± 0.2 |
|
|
||||
| RUN136 | MAT-POS-b3e365b9-1 |
|
VLA-UCB-1dbca3b4-15 |
|
2.6 ± 0.2 | 0.6 ± 0.2 | 2.0 ± 0.2 |
|
|
||||
| RUN44 | MAT-POS-b3e365b9-1 |
|
EDJ-MED-e4b030d8-8 |
|
0.03 ± 0.08 | 1.9 ± 0.2 | 1.9 ± 0.2 |
|
|
||||
| RUN128 | MAT-POS-b3e365b9-1 |
|
MAT-POS-8e4737f4-1 |
|
1.3 ± 0.2 | 2.9 ± 0.2 | 1.6 ± 0.3 |
|
|
||||
| RUN138 | MAT-POS-b3e365b9-1 |
|
MAT-POS-11b63608-1 |
|
2.4 ± 0.2 | 1.1 ± 0.2 | 1.4 ± 0.3 |
|
|
||||
| RUN119 | MAT-POS-b3e365b9-1 |
|
MAT-POS-8a69d52e-3 |
|
2.3 ± 0.2 | 3.5 ± 0.2 | 1.3 ± 0.2 |
|
|
||||
| RUN181 | MAT-POS-b3e365b9-1 |
|
MAT-POS-8a69d52e-2 |
|
2.1 ± 0.2 | 0.9 ± 0.2 | 1.2 ± 0.3 |
|
|
||||
| RUN8 | MAT-POS-b3e365b9-1 |
|
EDJ-MED-e4b030d8-13 |
|
−0.68 ± 0.09 | 0.4 ± 0.2 | 1.1 ± 0.2 |
|
|
||||
| RUN39 | MAT-POS-b3e365b9-1 |
|
MAT-POS-11b63608-1 |
|
0.02 ± 0.05 | 1.1 ± 0.2 | 1.1 ± 0.2 |
|
|
||||
| RUN12 | MAT-POS-b3e365b9-1 |
|
EDJ-MED-e4b030d8-11 |
|
−0.81 ± 0.06 | 0.1 ± 0.2 | 0.9 ± 0.2 |
|
|
||||
| RUN159 | MAT-POS-b3e365b9-1 |
|
MAT-POS-8a69d52e-7 |
|
0.6 ± 0.1 | 1.5 ± 0.2 | 0.9 ± 0.2 |
|
|
||||
| RUN15 | MAT-POS-b3e365b9-1 |
|
VLA-UCB-1dbca3b4-15 |
|
0.01 ± 0.02 | 0.6 ± 0.2 | 0.5 ± 0.2 |
|
|
||||
| RUN36 | MAT-POS-b3e365b9-1 |
|
EDJ-MED-e4b030d8-2 |
|
−0.15 ± 0.04 | 0.3 ± 0.2 | 0.4 ± 0.2 |
|
|
||||
| RUN16 | MAT-POS-b3e365b9-1 |
|
MAT-POS-b3e365b9-1 |
|
0.02 ± 0.02 | 0.0 ± 0.2 | 0.0 ± 0.2 |
|
|
||||